1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid

C7H9F3O4S — CID 83919616

IUPAC1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C7H9F3O4S/c8-7(9,10)6(5(11)12)1-3-15(13,14)4-2-6/h1-4H2,(H,11,12)
InChIKeyWMBYYZAWCWJEHV-UHFFFAOYSA-N
MW246.21 g/mol
LogP0.83
Rot. Bonds1

About 1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid

1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid (PubChem CID 83919616) has the molecular formula C7H9F3O4S and a molecular weight of 246.21 g/mol. Its IUPAC name is 1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid
PubChem CID83919616
Molecular FormulaC7H9F3O4S
Molecular Weight246.21 g/mol
Exact Mass246.02
IUPAC Name1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C7H9F3O4S/c8-7(9,10)6(5(11)12)1-3-15(13,14)4-2-6/h1-4H2,(H,11,12)
InChIKeyWMBYYZAWCWJEHV-UHFFFAOYSA-N
XLogP0.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide
CID 1491755
2H-Thiopyran-4-carboxylic acid, tetrahydro-4-methyl-, 1,1-dioxide
CID 57911496
(2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
CID 21341070
2-(3,3-Difluoropropylsulfonyl)-3,3-dimethylbutanoic acid
CID 87340192
3,3-Dimethyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
CID 87341580
3,3-Dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
CID 18374701
2-[1-(2,2,2-Trifluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441743
2-[1-(3,3,3-Trifluoropropylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441935
2-[1-(Difluoromethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442134
2-[1-(Trifluoromethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442917
2-[1-(2,2-Difluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442924
2-(1,1-Dioxo-1lambda6-thian-4-yl)-2-fluoroacetic acid
CID 81357640

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid?
The IUPAC name of 1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid (CID 83919616) is 1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid?
The canonical SMILES for 1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid is O=C(O)C1(C(F)(F)F)CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid?
The InChIKey is WMBYYZAWCWJEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O4S/c8-7(9,10)6(5(11)12)1-3-15(13,14)4-2-6/h1-4H2,(H,11,12).
What are the key properties of 1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid?
1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid has a molecular weight of 246.21 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-(trifluoromethyl)thiane-4-carboxylic acid is sourced from PubChem (CID 83919616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).